N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide

C36H44FN7O3 — CID 25062903

About N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide

N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 25062903) has the molecular formula C36H44FN7O3 and a molecular weight of 641.79 g/mol. Its IUPAC name is N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 25062903
• Molecular Formula: C36H44FN7O3
• Molecular Weight: 641.79 g/mol
• Exact Mass: 641.35
• IUPAC Name: N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide
• SMILES: CCN(CC)CCN1CCN(C(=O)c2cc(-c3cnc4[nH]cc(-c5ccccc5OC)c4c3)cc(F)c2NC(=O)C2CCCN2)CC1
• InChI: InChI=1S/C36H44FN7O3/c1-4-42(5-2)13-14-43-15-17-44(18-16-43)36(46)28-19-24(21-30(37)33(28)41-35(45)31-10-8-12-38-31)25-20-27-29(23-40-34(27)39-22-25)26-9-6-7-11-32(26)47-3/h6-7,9,11,19-23,31,38H,4-5,8,10,12-18H2,1-3H3,(H,39,40)(H,41,45)
• InChIKey: ZPYULCBQWVTXGT-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 105.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.79
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide (CID 25062903) is N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide is CCN(CC)CCN1CCN(C(=O)c2cc(-c3cnc4[nH]cc(-c5ccccc5OC)c4c3)cc(F)c2NC(=O)C2CCCN2)CC1.

What is the InChIKey of N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is ZPYULCBQWVTXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44FN7O3/c1-4-42(5-2)13-14-43-15-17-44(18-16-43)36(46)28-19-24(21-30(37)33(28)41-35(45)31-10-8-12-38-31)25-20-27-29(23-40-34(27)39-22-25)26-9-6-7-11-32(26)47-3/h6-7,9,11,19-23,31,38H,4-5,8,10,12-18H2,1-3H3,(H,39,40)(H,41,45).

What are the key properties of N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide?

N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 641.79 g/mol, XLogP of 4.83, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 25062903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).